MMsINC Database Search


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MMsINC code: MMs02021086

Type: Neutral
Formula: C₁₆H₁₂N₂O₃

SMILES:

O1C=C(C(=O)Nc2nc(ccc2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H12N2O3/c1-10-5-4-8-14(17-10)18-16(20)12-9-21-13-7-3-2-6-11(13)15(12)19/h2-9H,1H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2697 kcal/mol

Physical Properties
Molecular Weight: 280.283 g/mol	logS: -3.85432	SlogP: 2.48772	Reactive groups: 1

Topological Properties
Globularity: 0.00302938	Sterimol/B1: 2.09254	Sterimol/B2: 2.16055	Sterimol/B3: 2.50728
Sterimol/B4: 6.51157	Sterimol/L: 16.4842

Surface and Volume Properties
Accessible surface: 503.547	Positive charged surface: 277.943	Negative charged surface: 225.604	Volume: 257.5
Hydrophobic surface: 417.939	Hydrophilic surface: 85.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.